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Daubechies wavelets as a basis set for density functional pseudopotential calculations

Ab initio electronic structure calculations are of importance to a broad range of scientific research. This work described the first implementation of an ab initio electronic structure method using a systematic, localised and orthogonal basis allowing highly accurate calculations to be performed as well as providing a foundation for linear scaling methodologies to treat large systems. This approach has since been applied by several groups internationally to a broad range of application research. The software is distributed freely both as a stand-alone code and in ABINIT [www.abinit.org], which is one of the world’s most widely used modelling codes.